4-(3-naphthalen-1-ylimidazo[4,5-b]pyridin-2-yl)sulfanylbutanoic acid

C20H17N3O2S — CID 134241881

IUPAC4-(3-naphthalen-1-ylimidazo[4,5-b]pyridin-2-yl)sulfanylbutanoic acid
SMILESO=C(O)CCCSc1nc2cccnc2n1-c1cccc2ccccc12
InChIInChI=1S/C20H17N3O2S/c24-18(25)11-5-13-26-20-22-16-9-4-12-21-19(16)23(20)17-10-3-7-14-6-1-2-8-15(14)17/h1-4,6-10,12H,5,11,13H2,(H,24,25)
InChIKeyZVJZVHCQIICERS-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.53
Rot. Bonds6

About 4-(3-naphthalen-1-ylimidazo[4,5-b]pyridin-2-yl)sulfanylbutanoic acid

4-(3-naphthalen-1-ylimidazo[4,5-b]pyridin-2-yl)sulfanylbutanoic acid (PubChem CID 134241881) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-(3-naphthalen-1-ylimidazo[4,5-b]pyridin-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(3-naphthalen-1-ylimidazo[4,5-b]pyridin-2-yl)sulfanylbutanoic acid
PubChem CID134241881
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name4-(3-naphthalen-1-ylimidazo[4,5-b]pyridin-2-yl)sulfanylbutanoic acid
SMILESO=C(O)CCCSc1nc2cccnc2n1-c1cccc2ccccc12
InChIInChI=1S/C20H17N3O2S/c24-18(25)11-5-13-26-20-22-16-9-4-12-21-19(16)23(20)17-10-3-7-14-6-1-2-8-15(14)17/h1-4,6-10,12H,5,11,13H2,(H,24,25)
InChIKeyZVJZVHCQIICERS-UHFFFAOYSA-N
XLogP4.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-naphthalen-1-ylimidazo[4,5-b]pyridin-2-yl)sulfanylbutanoic acid?
The IUPAC name of 4-(3-naphthalen-1-ylimidazo[4,5-b]pyridin-2-yl)sulfanylbutanoic acid (CID 134241881) is 4-(3-naphthalen-1-ylimidazo[4,5-b]pyridin-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 4-(3-naphthalen-1-ylimidazo[4,5-b]pyridin-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 4-(3-naphthalen-1-ylimidazo[4,5-b]pyridin-2-yl)sulfanylbutanoic acid is O=C(O)CCCSc1nc2cccnc2n1-c1cccc2ccccc12.
What is the InChIKey of 4-(3-naphthalen-1-ylimidazo[4,5-b]pyridin-2-yl)sulfanylbutanoic acid?
The InChIKey is ZVJZVHCQIICERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c24-18(25)11-5-13-26-20-22-16-9-4-12-21-19(16)23(20)17-10-3-7-14-6-1-2-8-15(14)17/h1-4,6-10,12H,5,11,13H2,(H,24,25).
What are the key properties of 4-(3-naphthalen-1-ylimidazo[4,5-b]pyridin-2-yl)sulfanylbutanoic acid?
4-(3-naphthalen-1-ylimidazo[4,5-b]pyridin-2-yl)sulfanylbutanoic acid has a molecular weight of 363.44 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-naphthalen-1-ylimidazo[4,5-b]pyridin-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 134241881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).